BioLiP

PDB

BioLiP

PDB CCD ID:

C8K

Number of entries in BioLiP:

Chemical formula:

C14 H10 Br F N2 O3

InChI:

InChI=1S/C14H10BrFN2O3/c15-9-4-10(16)13(17-6-9)14(19)18-5-8-1-2-11-12(3-8)21-7-20-11/h1-4,6H,5,7H2,(H,18,19)

InChIKey:

NBPWKDCTKUAUCU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc2c(cc1CNC(=O)c3c(cc(cn3)Br)F)OCO2
CACTVS 3.385	Fc1cc(Br)cnc1C(=O)NCc2ccc3OCOc3c2

Name:

~{N}-(1,3-benzodioxol-5-ylmethyl)-5-bromanyl-3-fluoranyl-pyridine-2-carboxamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).